CID 136611399

C111H138ClN25O17S7 — CID 136611399

IUPAC—
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(CO)c(NC(=O)C(/N=N/c2nc(C)nc3ccccc23)=C(\O)c2ccccc2)c1.CCCCCCCCCCCCNS(=O)(=O)c1cc(/N=N/c2ccc(Cl)c(S(N)(=O)=O)c2)c2c(C)cccc2c1O.N=S(=O)=O.NC(=O)C(/N=N/c1nc(-c2ccccc2)ns1)c1nc2ccccc2s1.[C-]#[N+]c1cc(S(N)(=O)=O)ccc1/N=N/c1c(C)[nH]n2nc(C(C)CNS(=O)(=O)CCCCCCCC)nc12
InChIInChI=1S/C42H53N5O5.C29H39ClN4O5S2.C23H33N9O4S2.C17H12N6OS2.HNO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-28-52-42(51)33-26-27-34(30-48)37(29-33)45-41(50)38(39(49)32-22-17-16-18-23-32)46-47-40-35-24-19-20-25-36(35)43-31(2)44-40;1-3-4-5-6-7-8-9-10-11-12-18-32-41(38,39)27-20-25(28-21(2)14-13-15-23(28)29(27)35)34-33-22-16-17-24(30)26(19-22)40(31,36)37;1-5-6-7-8-9-10-13-37(33,34)26-15-16(2)22-27-23-21(17(3)30-32(23)31-22)29-28-19-12-11-18(38(24,35)36)14-20(19)25-4;18-14(24)13(16-19-11-8-4-5-9-12(11)25-16)21-22-17-20-15(23-26-17)10-6-2-1-3-7-10;1-4(2)3/h16-20,22-27,29,48-49H,3-15,21,28,30H2,1-2H3,(H,45,50);13-17,19-20,32,35H,3-12,18H2,1-2H3,(H2,31,36,37);11-12,14,16,26,30H,5-10,13,15H2,1-3H3,(H2,24,35,36);1-9,13H,(H2,18,24);1H/b39-38+,47-46+;34-33+;29-28+;22-21+;
InChIKeyKYIBKRMNAPVFHJ-VYFOUXDYSA-N
MW2354.40 g/mol
LogP26.60
Rot. Bonds57

About CID 136611399

CID 136611399 (PubChem CID 136611399) has the molecular formula C111H138ClN25O17S7 and a molecular weight of 2354.40 g/mol.

Molecular Properties

Compound NameCID 136611399
PubChem CID136611399
Molecular FormulaC111H138ClN25O17S7
Molecular Weight2354.40 g/mol
Exact Mass2351.84
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(CO)c(NC(=O)C(/N=N/c2nc(C)nc3ccccc23)=C(\O)c2ccccc2)c1.CCCCCCCCCCCCNS(=O)(=O)c1cc(/N=N/c2ccc(Cl)c(S(N)(=O)=O)c2)c2c(C)cccc2c1O.N=S(=O)=O.NC(=O)C(/N=N/c1nc(-c2ccccc2)ns1)c1nc2ccccc2s1.[C-]#[N+]c1cc(S(N)(=O)=O)ccc1/N=N/c1c(C)[nH]n2nc(C(C)CNS(=O)(=O)CCCCCCCC)nc12
InChIInChI=1S/C42H53N5O5.C29H39ClN4O5S2.C23H33N9O4S2.C17H12N6OS2.HNO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-28-52-42(51)33-26-27-34(30-48)37(29-33)45-41(50)38(39(49)32-22-17-16-18-23-32)46-47-40-35-24-19-20-25-36(35)43-31(2)44-40;1-3-4-5-6-7-8-9-10-11-12-18-32-41(38,39)27-20-25(28-21(2)14-13-15-23(28)29(27)35)34-33-22-16-17-24(30)26(19-22)40(31,36)37;1-5-6-7-8-9-10-13-37(33,34)26-15-16(2)22-27-23-21(17(3)30-32(23)31-22)29-28-19-12-11-18(38(24,35)36)14-20(19)25-4;18-14(24)13(16-19-11-8-4-5-9-12(11)25-16)21-22-17-20-15(23-26-17)10-6-2-1-3-7-10;1-4(2)3/h16-20,22-27,29,48-49H,3-15,21,28,30H2,1-2H3,(H,45,50);13-17,19-20,32,35H,3-12,18H2,1-2H3,(H2,31,36,37);11-12,14,16,26,30H,5-10,13,15H2,1-3H3,(H2,24,35,36);1-9,13H,(H2,18,24);1H/b39-38+,47-46+;34-33+;29-28+;22-21+;
InChIKeyKYIBKRMNAPVFHJ-VYFOUXDYSA-N
XLogP26.60
TPSA643.50 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds57
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002354.40
LogP ≤ 526.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136611399?
The IUPAC name of CID 136611399 (CID 136611399) is not available.
What is the SMILES notation for CID 136611399?
The canonical SMILES for CID 136611399 is CCCCCCCCCCCCCCCCOC(=O)c1ccc(CO)c(NC(=O)C(/N=N/c2nc(C)nc3ccccc23)=C(\O)c2ccccc2)c1.CCCCCCCCCCCCNS(=O)(=O)c1cc(/N=N/c2ccc(Cl)c(S(N)(=O)=O)c2)c2c(C)cccc2c1O.N=S(=O)=O.NC(=O)C(/N=N/c1nc(-c2ccccc2)ns1)c1nc2ccccc2s1.[C-]#[N+]c1cc(S(N)(=O)=O)ccc1/N=N/c1c(C)[nH]n2nc(C(C)CNS(=O)(=O)CCCCCCCC)nc12.
What is the InChIKey of CID 136611399?
The InChIKey is KYIBKRMNAPVFHJ-VYFOUXDYSA-N. The full InChI is InChI=1S/C42H53N5O5.C29H39ClN4O5S2.C23H33N9O4S2.C17H12N6OS2.HNO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-28-52-42(51)33-26-27-34(30-48)37(29-33)45-41(50)38(39(49)32-22-17-16-18-23-32)46-47-40-35-24-19-20-25-36(35)43-31(2)44-40;1-3-4-5-6-7-8-9-10-11-12-18-32-41(38,39)27-20-25(28-21(2)14-13-15-23(28)29(27)35)34-33-22-16-17-24(30)26(19-22)40(31,36)37;1-5-6-7-8-9-10-13-37(33,34)26-15-16(2)22-27-23-21(17(3)30-32(23)31-22)29-28-19-12-11-18(38(24,35)36)14-20(19)25-4;18-14(24)13(16-19-11-8-4-5-9-12(11)25-16)21-22-17-20-15(23-26-17)10-6-2-1-3-7-10;1-4(2)3/h16-20,22-27,29,48-49H,3-15,21,28,30H2,1-2H3,(H,45,50);13-17,19-20,32,35H,3-12,18H2,1-2H3,(H2,31,36,37);11-12,14,16,26,30H,5-10,13,15H2,1-3H3,(H2,24,35,36);1-9,13H,(H2,18,24);1H/b39-38+,47-46+;34-33+;29-28+;22-21+;.
What are the key properties of CID 136611399?
CID 136611399 has a molecular weight of 2354.40 g/mol, XLogP of 26.60, 57 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136611399 is sourced from PubChem (CID 136611399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).